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Title: Materials Data on Ca(H2N)2 by Materials Project

Abstract

Ca(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four calcium;azanide molecules. Ca2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644307
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(H2N)2; Ca-H-N
OSTI Identifier:
1280432
DOI:
10.17188/1280432

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca(H2N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280432.
Persson, Kristin, & Project, Materials. Materials Data on Ca(H2N)2 by Materials Project. United States. doi:10.17188/1280432.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca(H2N)2 by Materials Project". United States. doi:10.17188/1280432. https://www.osti.gov/servlets/purl/1280432. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280432,
title = {Materials Data on Ca(H2N)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four calcium;azanide molecules. Ca2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1280432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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